1-ethyl-4-[(4-nitrophenyl)methyl]piperazine

• ChemBase ID: 287448
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: O=[N+](c1ccc(cc1)CN1CCN(CC)CC1)[O-]
• Canonical SMILES: CCN1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H19N3O2/c1-2-14-7-9-15(10-8-14)11-12-3-5-13(6-4-12)16(17)18/h3-6H,2,7-11H2,1H3
• InChIKey: LEJUIMZPXQQQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[(4-nitrophenyl)methyl]piperazine
• IUPAC Traditional name: 1-ethyl-4-[(4-nitrophenyl)methyl]piperazine
• Synonyms: 1-Ethyl-4-(4-nitrobenzyl)piperazine

Database IDs

• CAS Number: 414880-35-6
• MDL Number: MFCD01466581
• PubChem SID: 180672979
• PubChem CID: 792557

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.67579657
• LogD (pH = 7.4): 1.0950639
• Log P: 2.0585544
• Molar Refractivity: 71.7199 cm^3
• Polarizability: 27.393766 Å^3
• Polar Surface Area: 49.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Product Information

• Purity: 95+%